Efficient transport calculations in 2D materials

In this talk, we will extend the ab initio calculations of drift and Hall carrier mobilities in bulk materials [1] to the realm of 2D materials, relying on exact 2D electrostatic [2].

In particular, we will present results for the transport properties of SnS2, MoS2, BN, and InSe monolayers within the framework of the Boltzmann transport equation [3].

These calculations require extremely fine sampling of the Brillouin Zone which is made possible at an affordable computational cost through the use of efficient Fourier-Wannier interpolation of the electron-phonon matrix elements as implemented in the EPW code (https://epw-code.org) which also includes the exact treatment of long-range 2D dipole and quadrupole contributions.